benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate

C25H33N3O5 — CID 170285409

About benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 170285409) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 170285409
• Molecular Formula: C25H33N3O5
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.24
• IUPAC Name: benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate
• SMILES: C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C[C@@H](C)C1CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H33N3O5/c1-3-22(29)20(14-19-11-12-26-23(19)30)27-24(31)21(13-16(2)18-9-10-18)28-25(32)33-15-17-7-5-4-6-8-17/h3-8,16,18-21H,1,9-15H2,2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,19+,20+,21+/m1/s1
• InChIKey: AIOSMQSQOQAXBN-SEVLPDGMSA-N
• XLogP: 2.48
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate (CID 170285409) is benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C[C@@H](C)C1CC1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate?

The InChIKey is AIOSMQSQOQAXBN-SEVLPDGMSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-3-22(29)20(14-19-11-12-26-23(19)30)27-24(31)21(13-16(2)18-9-10-18)28-25(32)33-15-17-7-5-4-6-8-17/h3-8,16,18-21H,1,9-15H2,2H3,(H,26,30)(H,27,31)(H,28,32)/t16-,19+,20+,21+/m1/s1.

What are the key properties of benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate?

benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,4R)-4-cyclopropyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 170285409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).